Metal–Organic\nFramework-Based NF<sub>3</sub> Nanotrap for the Separation of NF<sub>3</sub> and CF<sub>4</sub>

As an electronic specialty gas, nitrogen\ntrifluoride\n(NF<sub>3</sub>) has been widely used in the semiconductor, photovoltaic,\nand display\nindustries. However, NF<sub>3</sub> in industrial settings is typically\nmixed with CF<sub>4</sub>, and the distillation method commonly used\nfor their separation consumes significant energy. Herein, we propose\na novel NF<sub>3</sub> nanoadsorber featuring relatively proximal\nunsaturated metal sites. The potential field overlap between the two\nunsaturated metal centers creates an NF<sub>3</sub>-affinitive environment.\nThe adsorption mechanism of NF<sub>3</sub> molecules in the metal–organic\nframeworks (MOFs) was investigated through density functional theory\n(DFT) optimization. The results from ideal adsorbed solution theory\n(IAST) calculations and breakthrough experiments reveal that the MOF-based\nNF<sub>3</sub> nanotrap possesses the highest adsorption capacity\nand excellent NF<sub>3</sub>/CF<sub>4</sub> selectivity among the\nphysically adsorptive materials reported to date. This work presents\na novel solution for the separation and purification of NF<sub>3</sub>, contributing to the field of gas separation technology.